CHEBI:200125 - Pullularin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pullularin B
ChEBI ID CHEBI:200125
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H59N5O9
Net Charge 0
Average Mass 789.971
Monoisotopic Mass 789.43128
InChI InChI=1S/C43H59N5O9/c1-8-28(5)37-39(51)44-32(24-30-17-19-31(20-18-30)56-23-21-27(3)4)40(52)46(6)34(9-2)43(55)57-36(25-29-14-11-10-12-15-29)42(54)48-22-13-16-35(48)38(50)45-33(26-49)41(53)47(37)7/h10-12,14-15,17-21,28,32-37,49H,8-9,13,16,22-26H2,1-7H3,(H,44,51)(H,45,50)/t28-,32-,33-,34-,35-,36+,37-/m0/s1
InChIKey YIBBWWLNPZDEBJ-MASFKXNCSA-N
SMILES O=C1O[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H](C(N([C@H]1CC)C)=O)CC3=CC=C(OCC=C(C)C)C=C3)=O)[C@H](CC)C)C)CO)CCC2)CC4=CC=CC=C4
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Pullularin B (CHEBI:200125) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-ethyl-15-(hydroxymethyl)-7,13-dimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Manual Xref Database
78436584 ChemSpider
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